A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation
Polysulfone-based mixed matrix membranes (MMMs) incorporated with silica nanoparticles are a new generation material under ongoing research and development for gas separation. However, the attributes of a better-performing MMM cannot be precisely studied under experimental conditions. Thus, it requi...
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MDPI AG
2021-07-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/13/13/2199 |
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| author | Khadija Asif Serene Sow Mun Lock Syed Ali Ammar Taqvi Norwahyu Jusoh Chung Loong Yiin Bridgid Lai Fui Chin Adrian Chun Minh Loy |
| author_facet | Khadija Asif Serene Sow Mun Lock Syed Ali Ammar Taqvi Norwahyu Jusoh Chung Loong Yiin Bridgid Lai Fui Chin Adrian Chun Minh Loy |
| author_sort | Khadija Asif |
| collection | DOAJ |
| description | Polysulfone-based mixed matrix membranes (MMMs) incorporated with silica nanoparticles are a new generation material under ongoing research and development for gas separation. However, the attributes of a better-performing MMM cannot be precisely studied under experimental conditions. Thus, it requires an atomistic scale study to elucidate the separation performance of silica/polysulfone MMMs. As most of the research work and empirical models for gas transport properties have been limited to pure gas, a computational framework for molecular simulation is required to study the mixed gas transport properties in silica/polysulfone MMMs to reflect real membrane separation. In this work, Monte Carlo (MC) and molecular dynamics (MD) simulations were employed to study the solubility and diffusivity of CO<sub>2</sub>/CH<sub>4</sub> with varying gas concentrations (i.e., 30% CO<sub>2</sub>/CH<sub>4</sub>, 50% CO<sub>2</sub>/CH<sub>4</sub>, and 70% CO<sub>2</sub>/CH<sub>4</sub>) and silica content (i.e., 15–30 wt.%). The accuracy of the simulated structures was validated with published literature, followed by the study of the gas transport properties at 308.15 K and 1 atm. Simulation results concluded an increase in the free volume with an increasing weight percentage of silica. It was also found that pure gas consistently exhibited higher gas transport properties when compared to mixed gas conditions. The results also showed a competitive gas transport performance for mixed gases, which is more apparent when CO<sub>2</sub> increases. In this context, an increment in the permeation was observed for mixed gas with increasing gas concentrations (i.e., 70% CO<sub>2</sub>/CH<sub>4</sub> > 50% CO<sub>2</sub>/CH<sub>4</sub> > 30% CO<sub>2</sub>/CH<sub>4</sub>). The diffusivity, solubility, and permeability of the mixed gases were consistently increasing until 25 wt.%, followed by a decrease for 30 wt.% of silica. An empirical model based on a parallel resistance approach was developed by incorporating mathematical formulations for solubility and permeability. The model results were compared with simulation results to quantify the effect of mixed gas transport, which showed an 18% and 15% percentage error for the permeability and solubility, respectively, in comparison to the simulation data. This study provides a basis for future understanding of MMMs using molecular simulations and modeling techniques for mixed gas conditions that demonstrate real membrane separation. |
| first_indexed | 2024-03-10T09:51:08Z |
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| institution | Directory Open Access Journal |
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| language | English |
| last_indexed | 2024-03-10T09:51:08Z |
| publishDate | 2021-07-01 |
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| series | Polymers |
| spelling | doaj.art-bd89a80fc98e4962adb77c308e4a8a732023-11-22T02:48:39ZengMDPI AGPolymers2073-43602021-07-011313219910.3390/polym13132199A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas SeparationKhadija Asif0Serene Sow Mun Lock1Syed Ali Ammar Taqvi2Norwahyu Jusoh3Chung Loong Yiin4Bridgid Lai Fui Chin5Adrian Chun Minh Loy6CO<sub>2</sub> Research Center (CO<sub>2</sub> RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar 32610, MalaysiaCO<sub>2</sub> Research Center (CO<sub>2</sub> RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar 32610, MalaysiaDepartment of Chemical Engineering, NED University of Engineering and Technology, Karachi 75270, PakistanCO<sub>2</sub> Research Center (CO<sub>2</sub> RES), Department of Chemical Engineering, Universiti Teknologi PETRONAS, Seri Iskandar 32610, MalaysiaDepartment of Chemical Engineering and Energy Sustainability, Faculty of Engineering, Universiti Malaysia Sarawak (UNIMAS), Kota Samarahan 94300, MalaysiaDepartment of Chemical Engineering, Faculty of Engineering and Science, Sarawak Campus, Curtin University Malaysia, Miri 98009, MalaysiaDepartment of Chemical Engineering, Monash University, Clayton, VIC 3800, AustraliaPolysulfone-based mixed matrix membranes (MMMs) incorporated with silica nanoparticles are a new generation material under ongoing research and development for gas separation. However, the attributes of a better-performing MMM cannot be precisely studied under experimental conditions. Thus, it requires an atomistic scale study to elucidate the separation performance of silica/polysulfone MMMs. As most of the research work and empirical models for gas transport properties have been limited to pure gas, a computational framework for molecular simulation is required to study the mixed gas transport properties in silica/polysulfone MMMs to reflect real membrane separation. In this work, Monte Carlo (MC) and molecular dynamics (MD) simulations were employed to study the solubility and diffusivity of CO<sub>2</sub>/CH<sub>4</sub> with varying gas concentrations (i.e., 30% CO<sub>2</sub>/CH<sub>4</sub>, 50% CO<sub>2</sub>/CH<sub>4</sub>, and 70% CO<sub>2</sub>/CH<sub>4</sub>) and silica content (i.e., 15–30 wt.%). The accuracy of the simulated structures was validated with published literature, followed by the study of the gas transport properties at 308.15 K and 1 atm. Simulation results concluded an increase in the free volume with an increasing weight percentage of silica. It was also found that pure gas consistently exhibited higher gas transport properties when compared to mixed gas conditions. The results also showed a competitive gas transport performance for mixed gases, which is more apparent when CO<sub>2</sub> increases. In this context, an increment in the permeation was observed for mixed gas with increasing gas concentrations (i.e., 70% CO<sub>2</sub>/CH<sub>4</sub> > 50% CO<sub>2</sub>/CH<sub>4</sub> > 30% CO<sub>2</sub>/CH<sub>4</sub>). The diffusivity, solubility, and permeability of the mixed gases were consistently increasing until 25 wt.%, followed by a decrease for 30 wt.% of silica. An empirical model based on a parallel resistance approach was developed by incorporating mathematical formulations for solubility and permeability. The model results were compared with simulation results to quantify the effect of mixed gas transport, which showed an 18% and 15% percentage error for the permeability and solubility, respectively, in comparison to the simulation data. This study provides a basis for future understanding of MMMs using molecular simulations and modeling techniques for mixed gas conditions that demonstrate real membrane separation.https://www.mdpi.com/2073-4360/13/13/2199CO<sub>2</sub>/CH<sub>4</sub> gas transportmolecular simulationempirical modellingmixed matrix membranemixed gassilica |
| spellingShingle | Khadija Asif Serene Sow Mun Lock Syed Ali Ammar Taqvi Norwahyu Jusoh Chung Loong Yiin Bridgid Lai Fui Chin Adrian Chun Minh Loy A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation Polymers CO<sub>2</sub>/CH<sub>4</sub> gas transport molecular simulation empirical modelling mixed matrix membrane mixed gas silica |
| title | A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation |
| title_full | A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation |
| title_fullStr | A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation |
| title_full_unstemmed | A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation |
| title_short | A Molecular Simulation Study of Silica/Polysulfone Mixed Matrix Membrane for Mixed Gas Separation |
| title_sort | molecular simulation study of silica polysulfone mixed matrix membrane for mixed gas separation |
| topic | CO<sub>2</sub>/CH<sub>4</sub> gas transport molecular simulation empirical modelling mixed matrix membrane mixed gas silica |
| url | https://www.mdpi.com/2073-4360/13/13/2199 |
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